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WATER27 results

Density functional: τHCTHhyb

Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.

# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 H2O2 H2O -1 2 5.01 -0.26 0.33 0.14
2 H2O3 H2O -1 3 15.8 -0.84 1.07 0.48
3 H2O4 H2O -1 4 27.4 -0.23 2.52 1.92
4 H2O5 H2O -1 5 35.9 0.06 3.52 2.77
5 H2O6 H2O -1 6 46.0 -3.20 3.68 1.72
6 H2O6c H2O -1 6 45.8 -2.50 3.75 2.22
7 H2O6b H2O -1 6 45.3 -1.00 4.14 2.96
8 H2O6c2 H2O -1 6 44.3 0.18 4.26 3.34
9 H2O8d2d H2O -1 8 72.6 -3.57 6.16 4.03
10 H2O8s4 H2O -1 8 72.6 -3.51 6.24 4.10
11 H2O20 H2O -1 20 198.6 -5.23 19.41 14.15
12 H2O20fc H2O -1 20 208.0 -16.90 15.32 7.98
13 H2O20fs H2O -1 20 208.0 -15.12 16.11 8.98
14 H2O20es H2O -1 20 209.7 -13.06 17.28 10.53
15 H3OpH2O H3Op H2O -1 1 1 33.5 2.15 2.74 2.74
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 2.23 3.49 3.40
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 1.80 3.85 3.59
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 -0.81 6.30 4.73
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 1.10 6.20 5.20
20 OHmH2O OHm H2O -1 1 1 26.6 1.84 2.28 2.27
21 OHmH2O2 OHm H2O -1 1 2 48.4 1.88 2.91 2.83
22 OHmH2O3 OHm H2O -1 1 3 67.6 1.66 3.72 3.42
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 -0.61 3.97 2.65
24 OHmH2O4cs OHm H2O -1 1 4 84.8 -0.51 4.54 3.21
25 OHmH2O5 OHm H2O -1 1 5 100.7 -2.38 5.18 2.79
26 OHmH2O6 OHm H2O -1 1 6 115.7 -2.71 6.24 3.82
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -9.12 -6.88 -8.27
MD -2.54 5.49 3.62
MAD 3.50 6.00 4.23
RMSD 5.70 7.74 5.24